4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid

C18H21NO3 — CID 17056020

IUPAC4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CNC3CCCCC3)o2)cc1
InChIInChI=1S/C18H21NO3/c20-18(21)14-8-6-13(7-9-14)17-11-10-16(22-17)12-19-15-4-2-1-3-5-15/h6-11,15,19H,1-5,12H2,(H,20,21)
InChIKeyGHEHOCRQYMFHCT-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.07
Rot. Bonds5

About 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid

4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid (PubChem CID 17056020) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid
PubChem CID17056020
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CNC3CCCCC3)o2)cc1
InChIInChI=1S/C18H21NO3/c20-18(21)14-8-6-13(7-9-14)17-11-10-16(22-17)12-19-15-4-2-1-3-5-15/h6-11,15,19H,1-5,12H2,(H,20,21)
InChIKeyGHEHOCRQYMFHCT-UHFFFAOYSA-N
XLogP4.07
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid (CID 17056020) is 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(CNC3CCCCC3)o2)cc1.
What is the InChIKey of 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid?
The InChIKey is GHEHOCRQYMFHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-18(21)14-8-6-13(7-9-14)17-11-10-16(22-17)12-19-15-4-2-1-3-5-15/h6-11,15,19H,1-5,12H2,(H,20,21).
What are the key properties of 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid?
4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 17056020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).